Summary

IMPPAT Phytochemical identifier: IMPHY002178

Phytochemical name: Adiantoxide

Synonymous chemical names:
adiantoxide

External chemical identifiers:
CID:101297696, ZINC:ZINC000095911306

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CC[C@@H]2[C@@]1(C)O2)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-/m1/s1

InChIKey:
HJXZAERDMZCHNE-RUPBOFTISA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CC[C@@H][C@@]6C)O3))))))C)))))C)))))C)))))))))C

Functional groups:
C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1

Scaffold Graph/Node level:
C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC4C5CCC6CC6C5CCC34)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Adianane triterpenoids, Fernane and Arborinane triterpenoids, Filicane triterpenoids

NP-Likeness score: 2.413

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Chemical structure download